2-acetyl-3-methylcyclohex-2-en-1-one

C9H12O2 — CID 20737393

IUPAC2-acetyl-3-methylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(C)CCCC1=O
InChIInChI=1S/C9H12O2/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5H2,1-2H3
InChIKeyZKGZYSMPGJUJEC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.64
Rot. Bonds1

About 2-acetyl-3-methylcyclohex-2-en-1-one

2-acetyl-3-methylcyclohex-2-en-1-one (PubChem CID 20737393) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-acetyl-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-methylcyclohex-2-en-1-one
PubChem CID20737393
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-acetyl-3-methylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(C)CCCC1=O
InChIInChI=1S/C9H12O2/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5H2,1-2H3
InChIKeyZKGZYSMPGJUJEC-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-methylcyclohex-2-en-1-one (CID 20737393) is 2-acetyl-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-methylcyclohex-2-en-1-one is CC(=O)C1=C(C)CCCC1=O.
What is the InChIKey of 2-acetyl-3-methylcyclohex-2-en-1-one?
The InChIKey is ZKGZYSMPGJUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5H2,1-2H3.
What are the key properties of 2-acetyl-3-methylcyclohex-2-en-1-one?
2-acetyl-3-methylcyclohex-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 20737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).